PC-Compounds ::= { { id { id cid 17168978 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, element { s, s, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 14, 14, 14, 15, 15, 15, 18, 19, 20, 20, 21, 21, 22 }, aid2 { 12, 13, 17, 16, 19, 22, 18, 13, 17, 31, 16, 32, 33, 17, 18, 34, 10, 11, 12, 13, 16, 14, 23, 24, 15, 25, 26, 27, 28, 29, 30, 19, 20, 21, 35, 22, 36, 37 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { 50032, 10, -4 }, { 67985, 10, -4 }, { 53692, 10, -4 }, { 104607, 10, -4 }, { 84927, 10, -4 }, { 62633, 10, -4 }, { 36372, 10, -4 }, { 79575, 10, -4 }, { 36942, 10, -4 }, { 45032, 10, -4 }, { 27431, 10, -4 }, { 40032, 10, -4 }, { 53122, 10, -4 }, { 2, 10, 0 }, { 34154, 10, -4 }, { 45032, 10, -4 }, { 70064, 10, -4 }, { 87006, 10, -4 }, { 96517, 10, -4 }, { 99607, 10, -4 }, { 109607, 10, -4 }, { 112697, 10, -4 }, { 30342, 10, -4 }, { 22546, 10, -4 }, { 15851, 10, -4 }, { 15392, 10, -4 }, { 24149, 10, -4 }, { 29138, 10, -4 }, { 3051, 10, -3 }, { 3917, 10, -3 }, { 63922, 10, -4 }, { 36372, 10, -4 }, { 31003, 10, -4 }, { 80864, 10, -4 }, { 95963, 10, -4 }, { 113251, 10, -4 }, { 118594, 10, -4 } }, y { { -14249, 10, -4 }, { -18121, 10, -4 }, { 16139, 10, -4 }, { -14728, 10, -4 }, { -21722, 10, -4 }, { -1648, 10, -4 }, { 16139, 10, -4 }, { -525, 10, -3 }, { -4739, 10, -4 }, { 1139, 10, -4 }, { -1648, 10, -4 }, { -14249, 10, -4 }, { -4739, 10, -4 }, { -834, 10, -3 }, { -22339, 10, -4 }, { 11139, 10, -4 }, { -834, 10, -3 }, { -11941, 10, -4 }, { -8851, 10, -4 }, { 66, 10, -3 }, { 66, 10, -3 }, { -8851, 10, -4 }, { 3826, 10, -4 }, { 2169, 10, -4 }, { -3732, 10, -4 }, { -12488, 10, -4 }, { -12947, 10, -4 }, { -18695, 10, -4 }, { -27355, 10, -4 }, { -25984, 10, -4 }, { 4416, 10, -4 }, { 22339, 10, -4 }, { 13039, 10, -4 }, { 815, 10, -4 }, { 5676, 10, -4 }, { 5676, 10, -4 }, { -10767, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 9, 9, 10, 19, 20, 21 }, aid2 { 12, 13, 19, 22, 10, 12, 13, 20, 21, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 461, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C07330006000000000000000000000000001224000000000 0000000000000001E000001E04100000000C04A1D802338582C004488C02A952D0028308806528 19088811C64CC88E263AE4F5BF8719A8ECC11378E9E69817020E80000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(3-carbamoyl-4-ethyl-5-methyl-2-thienyl)carbamothioyl]f uran-2-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[[(3-carbamoyl-4-ethyl-5-methyl-2-thiophenyl)amino]-sulf anylidenemethyl]-2-furancarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carba mothioyl]furan-2-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamothioy l]furan-2-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(3-aminocarbonyl-4-ethyl-5-methyl-thiophen-2-yl)carbamo thioyl]furan-2-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(3-carbamoyl-4-ethyl-5-methyl-2-thienyl)thiocarbamoyl]- 2-furamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C14H15N3O3S2/c1-3-8-7(2)22-13(10(8)11(15)18)17-14 (21)16-12(19)9-5-4-6-20-9/h4-6H,3H2,1-2H3,(H2,15,18)(H2,16,17,19,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZAQCZMBAZGHJGW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "337.05548370" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H15N3O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "337.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1=C(SC(=C1C(=O)N)NC(=S)NC(=O)C2=CC=CO2)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1=C(SC(=C1C(=O)N)NC(=S)NC(=O)C2=CC=CO2)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 158, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "337.05548370" } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }